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ID: ALA583196
Chembl Id: CHEMBL583196
PubChem CID: 681763
Max Phase: Preclinical
Molecular Formula: C15H14ClN3O4
Molecular Weight: 335.75
Molecule Type: Small molecule
Associated Items:
Synonyms: GNF-Pf-3748 | GNF-Pf-3748|Cambridge id 5351212|Oprea1_623381|Oprea1_642033|BDBM3741|CHEMBL583196|cid_681763|AKOS000670635|CCG-104757|VU0015824-2|SR-01000407436|SR-01000407436-1|1-(3-CHLOROPHENYL)-4-(5-NITROFURAN-2-CARBONYL)PIPERAZINE
Canonical SMILES: O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2cccc(Cl)c2)CC1
Standard InChI: InChI=1S/C15H14ClN3O4/c16-11-2-1-3-12(10-11)17-6-8-18(9-7-17)15(20)13-4-5-14(23-13)19(21)22/h1-5,10H,6-9H2
Standard InChI Key: NVHGUQMIITYUCB-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 335.75 | Molecular Weight (Monoisotopic): 335.0673 | AlogP: 2.80 | #Rotatable Bonds: 3 |
Polar Surface Area: 79.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 1.56 | CX LogP: 2.70 | CX LogD: 2.70 |
Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: -2.18 |
1. Plouffe D, Brinker A, McNamara C, Henson K, Kato N, Kuhen K, Nagle A, Adrián F, Matzen JT, Anderson P, Nam TG, Gray NS, Chatterjee A, Janes J, Yan SF, Trager R, Caldwell JS, Schultz PG, Zhou Y, Winzeler EA.. (2008) In silico activity profiling reveals the mechanism of action of antimalarials discovered in a high-throughput screen., 105 (26): [PMID:18579783] [10.1073/pnas.0802982105] |
2. Meister S, Plouffe DM, Kuhen KL, Bonamy GM, Wu T, Barnes SW, Bopp SE, Borboa R, Bright AT, Che J, Cohen S, Dharia NV, Gagaring K, Gettayacamin M, Gordon P, Groessl T, Kato N, Lee MC, McNamara CW, Fidock DA, Nagle A, Nam TG, Richmond W, Roland J, Rottmann M, Zhou B, Froissard P, Glynne RJ, Mazier D, Sattabongkot J, Schultz PG, Tuntland T, Walker JR, Zhou Y, Chatterjee A, Diagana TT, Winzeler EA.. (2011) Imaging of Plasmodium liver stages to drive next-generation antimalarial drug discovery., 334 (6061): [PMID:22096101] [10.1126/science.1211936] |
3. PubChem BioAssay data set, |
Source(2):